[Pw_forum] bands calculation crash

Davide Tiana d.tiana at bath.ac.uk
Fri Mar 16 11:35:21 CET 2012


Dear all,
I am running some calculations on coordination polymers. I made  
calculations on other 8 molecules and everything was ok. Making  
calculation on this new molecule bands crash pushing out this error:

"
chpc-aw7:mol_i davidetiana$ [chpc-aw7:00467] *** Process received signal ***
[chpc-aw7:00467] Signal: Segmentation fault: 11 (11)
[chpc-aw7:00467] Signal code: Address not mapped (1)
[chpc-aw7:00467] Failing at address: 0x26ddb6df8
[chpc-aw7:00467] [ 0] 2   libsystem_c.dylib                    
0x00007fff904b4cfa _sigtramp + 26
[chpc-aw7:00467] [ 1] 3   libsystem_c.dylib                    
0x00007fff904501f0 gettimeofday + 43
[chpc-aw7:00467] [ 2] 4   bands.x                              
0x0000000107d453c9 cgracsc_ + 121
[chpc-aw7:00467] *** End of error message ***
"

I can't see any problem in the pw.x band output file :

"
      Writing output data file mol_g.save

      init_run     :     39.73s CPU     41.63s WALL (       1 calls)
      electrons    :    684.36s CPU    699.78s WALL (       1 calls)

      Called by init_run:
      wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
      potinit      :      3.10s CPU      3.30s WALL (       1 calls)

      Called by electrons:
      c_bands      :    684.36s CPU    699.78s WALL (       1 calls)
      v_of_rho     :      2.44s CPU      2.57s WALL (       1 calls)
      newd         :     13.11s CPU     14.51s WALL (       1 calls)

      Called by c_bands:
      init_us_2    :      0.43s CPU      0.50s WALL (      11 calls)
      cegterg      :    608.19s CPU    621.12s WALL (      22 calls)

      Called by *egterg:
      h_psi        :    546.45s CPU    562.23s WALL (     385 calls)
      s_psi        :     23.37s CPU     22.46s WALL (     385 calls)
      g_psi        :      1.05s CPU      1.33s WALL (     352 calls)
      cdiaghg      :      6.79s CPU      6.93s WALL (     363 calls)

      Called by h_psi:
      add_vuspsi   :     23.84s CPU     27.38s WALL (     385 calls)

      General routines
      calbec       :     25.01s CPU     25.23s WALL (     385 calls)
      fft          :      2.26s CPU      2.36s WALL (      13 calls)
      ffts         :      0.04s CPU      0.04s WALL (       1 calls)
      fftw         :    381.94s CPU    390.76s WALL (   17028 calls)
      interpolate  :      0.22s CPU      0.24s WALL (       1 calls)
      davcio       :      0.00s CPU      0.17s WALL (      22 calls)

      Parallel routines
      fft_scatter  :     86.85s CPU     89.38s WALL (   17042 calls)

      PWSCF        : 12m 9.06s CPU    12m29.92s WALL


    This run was terminated on:  21:26:28  15Mar2012

=------------------------------------------------------------------------------=
    JOB DONE.
=------------------------------------------------------------------------------=
"

So I am lost and I am not able to manage such error.
Any help, tips or suggestion?
Thank a lot




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